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Cd5Ga2Hg5

Alexandria ALEX

Alex-ID: agm005644712 · Space group: C2/m (#12)

Basic Information

Formula
Cd5Ga2Hg5
Alex-ID
agm005644712
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.40
ų
Cell a
3.3933
Å
Cell b
9.9086
Å
Cell c
11.7122
Å
α angle
48.29
°
β angle
81.67
°
γ angle
80.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Ga2Hg5
Cd
5.00 · 41.7%
Ga
2.00 · 16.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
0.0734
eV/atom
Corrected total energy
-11.6006
eV
Raw total energy
-11.6006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
3.0604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_146_spg12

Decomposition

Cd Ga Hg

Computed at

2023-06-19 04:47:08.089004

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644712).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005644712
data_agm005644712
_cell_length_a     3.39326
_cell_length_b     9.90860
_cell_length_c     11.71218
_cell_angle_alpha  48.29486
_cell_angle_beta   81.67081
_cell_angle_gamma  80.14077
_cell_volume       289.39876
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.86485 0.66937 0.60094 1.00000
  Cd2 Cd 0.22326 0.90718 0.64631 1.00000
  Cd3 Cd 0.77674 0.09282 0.35369 1.00000
  Cd4 Cd 0.13515 0.33063 0.39906 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.73642 0.63187 0.89528 1.00000
  Ga2 Ga 0.26358 0.36813 0.10472 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.39502 0.34093 0.86904 1.00000
  Hg3 Hg 0.41297 0.91611 0.25794 1.00000
  Hg4 Hg 0.58703 0.08389 0.74206 1.00000
  Hg5 Hg 0.60498 0.65907 0.13096 1.00000
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